3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide

C24H17Cl2N3O2S — CID 4075571

IUPAC3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
SMILESCC(=NNC(=O)c1sc2ccccc2c1Cl)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H17Cl2N3O2S/c1-14(28-29-24(31)22-21(26)19-4-2-3-5-20(19)32-22)15-8-12-18(13-9-15)27-23(30)16-6-10-17(25)11-7-16/h2-13H,1H3,(H,27,30)(H,29,31)
InChIKeyPFMIEFIXTCEWHK-UHFFFAOYSA-N
MW482.39 g/mol
LogP6.61
Rot. Bonds5

About 3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 4075571) has the molecular formula C24H17Cl2N3O2S and a molecular weight of 482.39 g/mol. Its IUPAC name is 3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID4075571
Molecular FormulaC24H17Cl2N3O2S
Molecular Weight482.39 g/mol
Exact Mass481.04
IUPAC Name3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
SMILESCC(=NNC(=O)c1sc2ccccc2c1Cl)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H17Cl2N3O2S/c1-14(28-29-24(31)22-21(26)19-4-2-3-5-20(19)32-22)15-8-12-18(13-9-15)27-23(30)16-6-10-17(25)11-7-16/h2-13H,1H3,(H,27,30)(H,29,31)
InChIKeyPFMIEFIXTCEWHK-UHFFFAOYSA-N
XLogP6.61
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.39
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 40604717
3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 6032132
N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 3105250
N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-4-phenylbenzamide
CID 4099820
3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 19715642
3-chloro-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 136774411
3-chloro-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 135588909
N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4161371
N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-4-hydroxybenzamide
CID 4051552
3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 4643104
4-[(4-chlorobenzoyl)amino]-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 4633062
N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]pyridine-2-carboxamide
CID 5158930

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide (CID 4075571) is 3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide is CC(=NNC(=O)c1sc2ccccc2c1Cl)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is PFMIEFIXTCEWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N3O2S/c1-14(28-29-24(31)22-21(26)19-4-2-3-5-20(19)32-22)15-8-12-18(13-9-15)27-23(30)16-6-10-17(25)11-7-16/h2-13H,1H3,(H,27,30)(H,29,31).
What are the key properties of 3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 482.39 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4075571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).